Cohesive properties of CeN and LaN from first principles

Journal of Computational Chemistry

Volumn 29, Issue 13, 2008, Pages 2107-2112

  Voloshina, Elena ^a   Paulus, Beate ^b  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Ab initio calculations; Cerium nitride; Electron correlation calculations; Incremental scheme; Lanthanum nitride; Total energy and cohesive energy calculations

Indexed keywords

CHEMICAL PROPERTIES; CHLORINE COMPOUNDS; GROUND STATE; LATTICE CONSTANTS; LOCAL AREA NETWORKS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; SURFACE STRUCTURE;

AB INITIO CALCULATIONS; AB-INITIO; BULK MODULUS; BULK PROPERTIES; CERIUM NITRIDE; COHESIVE ENERGIES; COHESIVE PROPERTIES; CORRELATION CORRECTIONS; CORRELATION EFFECTS; COUPLED-CLUSTER APPROACHES; ELECTRON CORRELATION CALCULATIONS; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FINITE CLUSTERS; FIRST PRINCIPLES; GROUND-STATE PROPERTIES; HARTREE-FOCK CALCULATIONS; HARTREE-FOCK METHODS; INCREMENTAL SCHEME; LANTHANUM NITRIDE; QUANTUM-CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; TOTAL ENERGY AND COHESIVE ENERGY CALCULATIONS;

CORRELATION METHODS;

EID: 50149103936     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20991     Document Type: Article

References (35)

1. Baer, Y.; Zürcher, C. Phys Rev Lett 1977, 39, 956.
2. Olcese, G. L. J Phys F 1979, 9, 569.
3. Schlegel, A.; Kaldis, E.; Wachter, P.; Zürcher, C. Phys Lett 1978, 66B, 125.
4. (a) Kroll, P.; Eck, B.; Dronskowski, R. Adv Mater 2000, 12, 307;
5. (b) Landrum, G.; Dronskowski, R.; Niewa, R.; DiSalvo, F. J Chem Eur J 1999, 5, 515.
6. Delin, A.; Oppeneer,P. M.; Brooks, M. S. S.; Kraft,T.; Wills, J. M. Phys Rev B 1997, 55, 10173.
7. Kappler, J. P.; Beaurepaire, E.; Krill, G.; Serenis, J.; Godart, C.; Olcese, G. J Phys I France 1991, 1, 1381.
8. Dolg, M.; Stoll, H.; Savin, A.; Preuss, H. Theor Chim Acta 1989, 75, 173.
9. Dolg, M.; Fulde, P.; Küchle, W.; Neumann, C.-S.; Stoll, H. J Chem Phys 1991, 94, 3011.
10. Kaldova, S.; Dolg, M.; Had, H.-J.; Fulde, P.; Stoll, H. Phys Rev B 1998, 57, 2127.
11. Yang, J.; Dolg, M. Teor Chem Acc 2005, 113, 212.
12. Stoll, H. Phys Rev B 1992, 46, 6700.
13. Voloshina, E.; Paulus, B. J Chem Phys 2006, 124, 234711.
14. Zicovich-Wilson, C. M.; Dovesti, R; Saunders, V. R. J Chem Phys 2001, 115, 9708.
15. Shukla, A; DoIg, M; Fulde, P; Stoll, H. Phys Rev B 1999, 60, 5211.
16. MOLPRO, version 2006.1, a package of ab initio programs, Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Beming, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone. A. J.; Tarroni, R.; Thorsteinsson, T. see http://www.molpro.net.
17. (a) Pisani, C.; Busso, M.; Capecchi, G.; Casassa, S.; Dovesi, R.; Maschio, L.; Zicovich-Wilson, C; Schütz, M. J Chem Phys 2005, 122, 094113;
18. (b) Maschio, L.; Usvyat, D.; Manby, F. R.; Casassa, S.; Pisani, C.; Schütz, M. Phys Rev B 2007, 76, 075101;
19. (c) Usvyat, D.; Maschio, L.; Manby, F. R.; Casassa, S.; Schütz, M.; Pisani, C. Phys Rev B 2007, 76, 075102.
20. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N.M.; Bush, I.J.; DArco, Ph.; Llunell, M. CRYSTAL06 Users Manual, University of Torino, Torino, 2006, see http://www.crystal.unito.it.
21. The new optimized exponents are: s: 0.61, 0.27,0.10; p: 0.27, 0.10; d: 0.27.
22. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
23. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
24. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem Rev 1994, 94, 1873.
25. (a) Tessier, F.; Ranade, M. R.; Navrotsky, A.; Niewa, R.; DiSalvo, F. J.; Leineweber, A.; Jacobs, H. Z. Anorg Allgemeine Chem 2001, 627, 194;
26. (b) Neumann, B.; Kröger, C.; Kunz, H. Z. Anorg Allgemeine Chem 1934, 218, 379;
27. (c) Habermann, C. E.; Daane, A. H. J Chem Phys 1964, 41, 2818;
28. (d) Weast, R. C. (Editor-in-Chief); Astle, M. J.; Beyer, W. H. (Associate editors). CRC Handbook of Chemistry and Physics; CRC Press: Florida, 1987. (Dissociation Energy of the Nitrogen Molecule).
29. Danan, J.; de Novion, C.; Lallement, R. Solid State Commun 1969, 7, 1103.
30. Wyckoff, R. W. G. Crystal Structures, 2nd ed., Wiley: New York, 1963; Vol. 1, p. 86.
31. Olcese, G. L. J Phys F Metal Phys 1979, 9, 569.
32. Dunning, T. H. Jr. J Chem Phys 1989, 90, 1007.
33. Hampel, C.; Peterson, K.; Werner, H.-J. Chem Phys Lett 1992, 190, 1.
34. Watts, J. D.; Gauss, J.; Bartlett, R. J. J Chem Phys 1995, 98, 8718.
35. Pipek, J.; Mezey, P. G. J Chem Phys 1989, 90, 4916.